#------------------------------------------------------------------------------ #$Date: 2024-10-03 01:13:11 +0300 (Thu, 03 Oct 2024) $ #$Revision: 294991 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572736.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1572736 loop_ _publ_author_name 'Vald\'es, Hugo' 'Alpuente, Nora' 'Salvador Sedano, Pedro' 'Hashmi, Stephen' 'Ribas, Xavi' _publ_section_title ; CCC--NHC Au(III) Pincer Complexes as a Reliable Platform for Isolating Elusive Species ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02999B _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C31 H35 Au N4, Cl [+ solvent]' _chemical_formula_sum 'C31 H35 Au Cl N4' _chemical_formula_weight 696.04 _space_group_crystal_system trigonal _space_group_IT_number 144 _space_group_name_Hall 'P 31' _space_group_name_H-M_alt 'P 31' _atom_sites_solution_hydrogens geom _audit_update_record ; 2024-06-06 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 18.1411(11) _cell_length_b 18.1411(11) _cell_length_c 10.1359(9) _cell_measurement_reflns_used 4844 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 22.9620 _cell_measurement_theta_min 3.0138 _cell_volume 2888.8(4) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_data_collection 'Bruker Instrument Service vV6.2.16' _computing_data_reduction 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1365)' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'XT, VERSION 2018/2' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'D8 QUEST ECO' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'doubly curved silicon crystal Bruker Triumph' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1053 _diffrn_reflns_av_unetI/netI 0.1527 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 27467 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 27.55 _diffrn_reflns_theta_min 2.39 _diffrn_source_current 20.0 _diffrn_source_power 1.00 _diffrn_source_type 'Ceramic x-ray tube' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 3.908 _exptl_absorpt_correction_T_max 0.80 _exptl_absorpt_correction_T_min 0.56 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). "Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination" J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.200 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1035 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.060 _refine_diff_density_max 1.709 _refine_diff_density_min -1.386 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.21(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 255 _refine_ls_number_reflns 8683 _refine_ls_number_restraints 134 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.1680 _refine_ls_R_factor_gt 0.0935 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+25.4127P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2049 _refine_ls_wR_factor_ref 0.2375 _reflns_Friedel_coverage 0.964 _reflns_Friedel_fraction_full 0.990 _reflns_Friedel_fraction_max 0.962 _reflns_number_gt 4917 _reflns_number_total 8683 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02999b3.cif _cod_data_source_block HV2_70 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1572736 _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; TITL HV2_70_0m_b.res in P3(1) hv2_70_0m_b_sq.res created by SHELXL-2019/1 at 14:24:49 on 06-Jun-2024 REM Old TITL HV2_70_0m in P3(1) REM SHELXT solution in P3(1): R1 0.197, Rweak 0.071, Alpha 0.226 REM 0.759 for 7 systematic absences, Orientation as input REM Flack x = 0.470 ( 0.010 ) from 1671 Parsons' quotients REM Formula found by SHELXT: C73 Au B4 F10 N33 CELL 0.71073 18.1411 18.1411 10.1359 90.000 90.000 120.000 ZERR 3.000 0.0011 0.0011 0.0009 0.000 0.000 0.000 LATT -1 SYMM -Y, X-Y, 1/3+Z SYMM -X+Y, -X, 2/3+Z SFAC C H Au N Cl UNIT 93 105 3 12 3 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! OMIT -1 2 0 OMIT 0 1 1 OMIT -1 1 -1 TEMP -173.150 SIZE 0.06 0.08 0.30 L.S. 10 BOND $h CONF ACTA EADP c29 c28 c30 c31 EADP c32 c34 c35 c33 eadp c22 c23 FMAP 2 PLAN 40 EADP c6 c7 ISOR 0.01 c2 c5 c6 c7 c8 c12 c13 c14 c15 c18 c16 ISOR 0.01 n3 n10 n19 c20 c21 c22 c24 c25 c27 c32 c36 TWIN dfix 1.54 0.01 c30 c31 ABIN WGHT 0.088300 25.412701 BASF 0.20750 FVAR 0.33819 0.50000 0.50000 AU1 3 0.327778 0.333149 0.153482 11.00000 0.07831 0.02659 = 0.03642 0.00961 0.00311 0.01497 N3 4 0.270799 0.173245 0.333479 11.00000 0.05429 0.03531 = 0.03817 0.02068 -0.00595 0.02719 N10 4 0.241659 0.267245 0.405694 11.00000 0.06194 0.01731 = 0.03318 -0.00405 -0.01382 0.01908 N19 4 0.302559 0.397038 -0.093846 11.00000 0.05627 0.03305 = 0.01563 -0.00126 -0.00625 0.01904 N26 4 0.426209 0.483454 -0.022634 11.00000 0.09355 0.04903 = 0.02021 0.00740 -0.00626 0.04934 C2 1 0.280314 0.251940 0.303086 11.00000 0.04529 0.02861 = 0.04130 -0.00839 -0.00435 0.02588 C36 1 0.442567 0.328894 0.152553 11.00000 0.08047 0.05993 = 0.08515 0.00385 -0.00607 0.05429 AFIX 137 H36A 2 0.491232 0.387020 0.152388 11.00000 -1.50000 H36B 2 0.444541 0.298843 0.073477 11.00000 -1.50000 H36C 2 0.444938 0.298853 0.231363 11.00000 -1.50000 AFIX 66 C4 1 0.223929 0.138971 0.441233 11.00000 0.04537 0.02404 = 0.03620 -0.00244 0.00181 0.02837 C5 1 0.197662 0.062812 0.507748 11.00000 0.05756 0.03613 = 0.05021 0.02315 0.00668 0.02728 AFIX 43 H5A 2 0.211262 0.022284 0.473615 11.00000 -1.20000 AFIX 65 C6 1 0.151497 0.045951 0.624204 11.00000 0.04346 0.03304 = 0.03619 0.01158 -0.00304 0.02890 AFIX 43 H6A 2 0.133546 -0.006101 0.669663 11.00000 -1.20000 AFIX 65 C7 1 0.131599 0.105249 0.674146 11.00000 0.04346 0.03304 = 0.03619 0.01158 -0.00304 0.02890 AFIX 43 H7A 2 0.100047 0.093725 0.753739 11.00000 -1.20000 AFIX 65 C8 1 0.157865 0.181409 0.607633 11.00000 0.04373 0.02692 = 0.02351 0.00380 -0.00384 0.01413 AFIX 43 H8A 2 0.144265 0.221936 0.641767 11.00000 -1.20000 AFIX 65 C9 1 0.204030 0.198270 0.491177 11.00000 0.03647 0.02670 = 0.02065 -0.01253 -0.01157 0.00974 AFIX 0 C11 1 0.219315 0.335858 0.398531 11.00000 0.03798 0.02772 = 0.01085 -0.00619 -0.00148 -0.00081 AFIX 23 H11A 2 0.181262 0.329045 0.473251 11.00000 -1.20000 H11B 2 0.271952 0.391631 0.408754 11.00000 -1.20000 AFIX 66 C17 1 0.212972 0.332612 0.154356 11.00000 0.04362 0.02213 = 0.04551 0.00632 0.00118 0.00777 C16 1 0.173025 0.329852 0.035937 11.00000 0.04984 0.01719 = 0.02012 -0.00189 0.00841 0.00524 C15 1 0.096845 0.330727 0.036415 11.00000 0.03573 0.03873 = 0.01736 -0.00701 -0.00094 0.01210 AFIX 43 H15A 2 0.069543 0.328841 -0.044520 11.00000 -1.20000 AFIX 65 C14 1 0.060612 0.334360 0.155313 11.00000 0.06878 0.04494 = 0.03543 0.01654 -0.00211 0.02451 AFIX 43 H14A 2 0.008546 0.334958 0.155639 11.00000 -1.20000 AFIX 65 C13 1 0.100558 0.337119 0.273733 11.00000 0.04838 0.04309 = 0.03857 -0.00863 0.00036 0.01884 AFIX 43 H13A 2 0.075794 0.339603 0.354994 11.00000 -1.20000 AFIX 65 C12 1 0.176738 0.336245 0.273256 11.00000 0.05594 0.02153 = 0.03389 -0.00020 -0.00019 0.01162 AFIX 0 C18 1 0.222210 0.335942 -0.091049 11.00000 0.05418 0.00820 = 0.02676 0.00201 0.00213 0.01123 AFIX 43 H18A 2 0.196297 0.298030 -0.162996 11.00000 -1.20000 AFIX 66 C20 1 0.337471 0.465402 -0.183611 11.00000 0.02888 0.01657 = 0.01611 0.01069 0.00425 0.00000 C21 1 0.306918 0.484911 -0.296249 11.00000 0.03036 0.03421 = 0.00703 -0.00672 0.00123 0.00774 AFIX 43 H21A 2 0.251903 0.445702 -0.329028 11.00000 -1.20000 AFIX 65 C22 1 0.356860 0.561788 -0.360927 11.00000 0.03403 0.04492 = 0.02790 0.00529 0.00856 0.01160 AFIX 43 H22A 2 0.335978 0.575122 -0.437910 11.00000 -1.20000 AFIX 65 C23 1 0.437356 0.619157 -0.312967 11.00000 0.03403 0.04492 = 0.02790 0.00529 0.00856 0.01160 AFIX 43 H23A 2 0.471489 0.671700 -0.357172 11.00000 -1.20000 AFIX 65 C24 1 0.467910 0.599649 -0.200329 11.00000 0.02365 0.04184 = 0.03380 0.01510 -0.01304 0.00352 AFIX 43 H24A 2 0.522925 0.638859 -0.167552 11.00000 -1.20000 AFIX 65 C25 1 0.417969 0.522772 -0.135650 11.00000 0.02959 0.03545 = 0.01434 0.00532 -0.00374 0.01683 AFIX 0 C27 1 0.363310 0.418862 -0.003016 11.00000 0.01546 0.03220 = 0.02173 0.00265 0.00527 0.00114 C29 1 0.247749 0.101669 0.109619 11.00000 0.09895 0.04958 = 0.05943 -0.00150 0.00628 0.04085 AFIX 23 H29A 2 0.251126 0.152017 0.065710 11.00000 -1.20000 H29B 2 0.269935 0.074952 0.048155 11.00000 -1.20000 AFIX 0 C28 1 0.301068 0.128877 0.238214 11.00000 0.09895 0.04958 = 0.05943 -0.00150 0.00628 0.04085 AFIX 23 H28A 2 0.296751 0.077953 0.281542 11.00000 -1.20000 H28B 2 0.361628 0.167835 0.216132 11.00000 -1.20000 AFIX 0 C30 1 0.159528 0.040952 0.144568 11.00000 0.09895 0.04958 = 0.05943 -0.00150 0.00628 0.04085 AFIX 23 H30A 2 0.140870 0.066635 0.213681 11.00000 -1.20000 H30B 2 0.157153 -0.010425 0.182742 11.00000 -1.20000 AFIX 0 C31 1 0.095366 0.013114 0.026003 11.00000 0.09895 0.04958 = 0.05943 -0.00150 0.00628 0.04085 AFIX 137 H31A 2 0.037090 -0.021591 0.059016 11.00000 -1.50000 H31B 2 0.107840 -0.020241 -0.036870 11.00000 -1.50000 H31C 2 0.101128 0.063802 -0.018124 11.00000 -1.50000 AFIX 0 C32 1 0.500350 0.538329 0.070941 11.00000 0.06860 0.08839 = 0.05011 -0.00424 0.01961 0.00478 AFIX 23 H32A 2 0.553069 0.572922 0.019506 11.00000 -1.20000 H32B 2 0.510099 0.501370 0.131815 11.00000 -1.20000 AFIX 0 C33 1 0.475802 0.602840 0.158027 11.00000 0.06860 0.08839 = 0.05011 -0.00424 0.01961 0.00478 AFIX 23 H33A 2 0.520753 0.630667 0.225804 11.00000 -1.20000 H33B 2 0.482760 0.648311 0.096587 11.00000 -1.20000 AFIX 0 C34 1 0.394700 0.574059 0.226008 11.00000 0.06860 0.08839 = 0.05011 -0.00424 0.01961 0.00478 AFIX 23 H34A 2 0.383412 0.529423 0.292065 11.00000 -1.20000 H34B 2 0.346531 0.552688 0.163223 11.00000 -1.20000 AFIX 0 C35 1 0.412654 0.660666 0.294158 11.00000 0.06860 0.08839 = 0.05011 -0.00424 0.01961 0.00478 AFIX 33 H35A 2 0.362426 0.650834 0.344547 11.00000 -1.50000 H35B 2 0.461542 0.680695 0.353687 11.00000 -1.50000 H35C 2 0.425033 0.703726 0.226147 11.00000 -1.50000 AFIX 0 CL1 5 0.666937 0.743125 0.987097 11.00000 0.01434 0.06887 = 0.02276 0.00239 0.00371 0.00855 REM ##### HKLF 4 REM HV2_70_0m_b.res in P3(1) REM wR2 = 0.2375, GooF = S = 1.038, Restrained GooF = 1.039 for all data REM R1 = 0.0935 for 4917 Fo > 4sig(Fo) and 0.1680 for all 8683 data REM 255 parameters refined using 134 restraints END WGHT 0.0883 25.4474 REM Highest difference peak 1.709, deepest hole -1.386, 1-sigma level 0.175 Q1 1 0.3617 0.2906 0.1406 11.00000 0.05 1.71 Q2 1 0.4062 0.3744 0.1663 11.00000 0.05 1.51 Q3 1 0.2860 0.2590 0.1891 11.00000 0.05 1.26 Q4 1 0.2846 0.2668 0.1176 11.00000 0.05 1.19 Q5 1 0.4843 0.5607 0.1883 11.00000 0.05 1.18 Q6 1 0.3926 0.3519 0.2272 11.00000 0.05 1.07 Q7 1 0.2582 0.3018 0.1608 11.00000 0.05 1.05 Q8 1 0.4625 0.5969 -0.3316 11.00000 0.05 0.93 Q9 1 0.3617 0.4124 0.1182 11.00000 0.05 0.91 Q10 1 0.2981 0.3739 0.1493 11.00000 0.05 0.91 Q11 1 0.1725 0.1028 0.0894 11.00000 0.05 0.90 Q12 1 0.3818 0.4010 0.0844 11.00000 0.05 0.86 Q13 1 0.3357 0.3892 0.2088 11.00000 0.05 0.86 Q14 1 0.1989 0.4583 -0.3723 11.00000 0.05 0.80 Q15 1 0.4374 0.3227 0.2958 11.00000 0.05 0.75 Q16 1 0.2872 0.3434 0.0846 11.00000 0.05 0.72 Q17 1 0.5519 0.4017 0.1271 11.00000 0.05 0.72 Q18 1 0.0855 0.2180 0.6922 11.00000 0.05 0.68 Q19 1 0.3403 0.3367 0.2636 11.00000 0.05 0.68 Q20 1 0.4589 0.3509 0.0677 11.00000 0.05 0.65 Q21 1 0.3717 0.4288 -0.2327 11.00000 0.05 0.64 Q22 1 0.1995 0.0655 0.6249 11.00000 0.05 0.62 Q23 1 0.4555 0.6636 0.0567 11.00000 0.05 0.60 Q24 1 0.2769 0.4930 -0.3017 11.00000 0.05 0.60 Q25 1 0.2990 0.4381 0.3983 11.00000 0.05 0.60 Q26 1 0.3854 0.7136 0.2429 11.00000 0.05 0.60 Q27 1 0.3992 0.2716 0.0815 11.00000 0.05 0.60 Q28 1 0.3303 0.3308 0.0419 11.00000 0.05 0.59 Q29 1 0.2760 0.2428 0.5560 11.00000 0.05 0.59 Q30 1 0.1853 0.1015 0.6183 11.00000 0.05 0.59 Q31 1 0.4818 0.3296 0.1472 11.00000 0.05 0.58 Q32 1 0.4687 0.4111 0.0603 11.00000 0.05 0.58 Q33 1 0.1436 0.4297 0.1604 11.00000 0.05 0.58 Q34 1 0.3874 0.7030 0.3726 11.00000 0.05 0.58 Q35 1 0.2385 0.0857 0.5282 11.00000 0.05 0.58 Q36 1 0.3610 0.0566 0.2903 11.00000 0.05 0.57 Q37 1 0.3435 0.1576 0.3182 11.00000 0.05 0.57 Q38 1 0.2600 0.4902 0.1212 11.00000 0.05 0.57 Q39 1 0.2361 0.3386 -0.0013 11.00000 0.05 0.56 Q40 1 0.4145 0.2678 0.2497 11.00000 0.05 0.55 ; _shelx_res_checksum 60877 _shelx_hkl_file ; -1 2 0 1.50 2.10 0 -2 0 -3.40 3.00 -2 2 0 -2.50 3.20 2 -2 0 -0.60 2.20 0 2 0 7.10 3.90 2 -2 0 -1.50 2.60 2 -3 0 155.08 10.40 2 -3 0 165.38 12.00 -2 3 0 160.08 13.00 -2 3 0 166.58 11.20 -3 2 0 139.89 10.60 -3 2 0 127.99 12.80 1 -3 0 153.98 10.60 1 -3 0 159.48 11.30 3 -2 0 132.39 9.20 -1 3 0 144.69 12.10 -1 3 0 154.78 10.10 3 -2 0 150.08 11.40 -1 3 0 122.89 9.10 -3 3 0 2871.11 101.59 0 -3 0 2665.83 99.89 -3 3 0 2730.23 101.69 0 -3 0 2761.82 99.79 0 -3 0 2837.32 100.29 -3 3 0 2741.13 99.99 3 -3 0 2704.53 97.79 0 3 0 2626.94 97.29 3 -3 0 2806.22 99.39 3 -4 0 1428.26 55.79 3 -4 0 1438.06 55.09 1 3 0 1283.77 51.99 3 -4 0 1384.26 53.49 -3 4 0 1524.45 58.79 -3 4 0 1537.75 59.69 -3 4 0 1491.35 57.49 -1 -3 0 1419.36 56.19 -4 2 0 3351.96 127.09 -4 2 0 3332.77 127.59 2 -4 0 3679.63 126.79 2 -4 0 3664.03 127.89 2 -4 0 3539.25 127.89 -2 4 0 3678.93 136.99 4 -2 0 3735.93 135.99 -2 4 0 3917.81 135.69 -4 3 0 1410.06 53.89 -4 3 0 1374.26 55.49 1 -4 0 1471.25 55.39 1 -4 0 1413.86 53.99 -4 3 0 1344.07 55.89 1 -4 0 1368.16 54.89 -1 4 0 1424.76 53.59 -1 4 0 1349.27 54.49 4 -3 0 1341.37 52.79 4 -3 0 1444.26 54.89 0 -4 0 1814.92 69.99 0 -4 0 1804.62 70.79 -4 4 0 1954.00 71.09 -4 4 0 1868.91 73.19 -4 4 0 1875.51 72.59 0 -4 0 1900.21 71.09 4 -4 0 1804.12 69.19 0 4 0 1821.82 68.79 4 -4 0 1875.11 70.99 4 -5 0 3062.99 114.49 1 4 0 2959.70 109.89 4 -5 0 3105.79 113.19 4 -5 0 2992.10 111.29 -4 5 0 3455.85 125.69 -1 -4 0 3298.87 124.29 -4 5 0 3504.05 128.39 -4 5 0 3483.55 127.59 3 -5 0 555.54 26.70 3 -5 0 545.05 28.90 3 -5 0 571.64 28.40 -3 5 0 553.34 28.70 -3 5 0 528.35 27.30 -3 5 0 524.15 26.30 2 -5 0 558.94 28.00 -5 3 0 491.95 28.50 2 -5 0 555.94 26.50 -5 3 0 515.85 27.90 2 -5 0 563.44 28.10 -2 5 0 497.85 24.70 -2 5 0 544.25 28.00 5 -3 0 499.85 26.10 -5 4 0 3079.59 118.09 1 -5 0 3225.98 115.89 1 -5 0 3062.19 116.39 -5 4 0 3159.68 117.89 -5 4 0 3200.08 115.59 1 -5 0 3196.98 117.09 5 -4 0 3244.88 117.09 5 -4 0 3062.09 114.49 -1 5 0 3135.19 114.99 -1 5 0 3170.18 116.79 -5 5 0 1771.62 67.69 0 -5 0 1723.23 66.89 -5 5 0 1742.03 70.59 0 -5 0 1685.43 67.49 0 -5 0 1739.13 67.79 -5 5 0 1712.33 69.49 5 -5 0 1497.95 65.89 0 5 0 1613.24 62.49 5 -5 0 1680.73 65.59 0 5 0 1737.03 67.29 5 -5 0 1604.44 63.19 5 -6 0 150.98 17.50 5 -6 0 128.69 15.20 1 5 0 134.09 14.10 5 -6 0 207.08 23.90 -5 6 0 158.58 16.00 -1 -5 0 165.88 16.40 -5 6 0 166.28 19.00 -5 6 0 143.29 17.50 4 -6 0 282.07 21.70 4 -6 0 287.97 20.70 4 -6 0 271.27 19.00 -4 6 0 300.37 23.10 -4 6 0 263.87 19.30 -4 6 0 282.47 21.10 3 -6 0 2359.36 89.69 3 -6 0 2364.66 90.29 -6 3 0 2208.38 89.59 3 -6 0 2321.47 87.89 -6 3 0 2335.57 89.89 -3 6 0 1627.74 62.09 -3 6 0 1629.24 64.89 6 -3 0 1570.54 62.99 -3 6 0 1470.05 63.39 2 -6 0 301.07 20.00 2 -6 0 300.77 21.20 -6 4 0 275.77 21.60 -6 4 0 295.37 24.70 2 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46.80 16.40 -6 8 0 47.20 18.50 5 -8 0 114.89 21.90 5 -8 0 105.09 18.30 5 -8 0 124.39 23.90 -5 8 0 151.28 21.80 -5 8 0 220.48 29.00 -5 8 0 120.29 22.30 4 -8 0 3015.10 120.39 4 -8 0 3266.07 118.29 4 -8 0 3174.38 120.09 -8 4 0 3144.69 120.59 -8 4 0 2856.11 119.29 -4 8 0 2958.50 112.89 -4 8 0 3006.10 115.99 -4 8 0 2971.40 117.69 -8 5 0 69.09 17.90 3 -8 0 152.88 21.30 -8 5 0 88.99 21.20 3 -8 0 130.59 22.50 -8 5 0 95.29 21.30 3 -8 0 142.19 20.50 8 -5 0 88.29 16.00 -3 8 0 141.89 19.50 8 -5 0 125.39 19.30 -3 8 0 135.39 23.20 2 -8 0 35.40 14.90 2 -8 0 73.29 17.70 -8 6 0 44.60 16.40 2 -8 0 71.49 19.90 -8 6 0 25.40 20.10 -8 6 0 62.69 23.60 -2 8 0 62.09 15.80 -2 8 0 74.09 19.70 8 -6 0 31.90 16.20 8 -6 0 57.59 14.70 1 -8 0 3382.86 129.59 -8 7 0 3200.98 131.69 -8 7 0 3387.66 132.49 1 -8 0 3455.05 130.39 1 -8 0 3384.46 128.29 -8 7 0 3407.06 128.59 8 -7 0 2949.00 120.69 8 -7 0 3089.69 115.19 8 -7 0 3060.39 118.99 -1 8 0 3134.19 115.09 -1 8 0 2913.41 117.49 0 -8 0 331.27 27.60 -8 8 0 330.17 30.40 -8 8 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74.39 3 -9 0 1676.63 74.79 -9 6 0 1709.83 71.39 9 -6 0 1298.07 60.69 9 -6 0 1351.96 57.49 -3 9 0 1357.96 62.99 -3 9 0 1347.47 58.19 -9 7 0 162.38 29.00 2 -9 0 187.18 23.50 2 -9 0 199.88 24.60 2 -9 0 206.98 28.40 -9 7 0 189.48 29.40 9 -7 0 170.08 22.20 9 -7 0 189.28 25.20 -2 9 0 215.38 24.00 -2 9 0 211.48 28.20 -9 8 0 507.45 37.80 -9 8 0 423.76 31.50 1 -9 0 464.25 33.20 1 -9 0 476.35 33.30 -9 8 0 515.45 38.50 1 -9 0 465.15 33.30 -1 9 0 421.76 32.40 9 -8 0 384.66 37.50 9 -8 0 414.66 28.40 -1 9 0 412.26 47.20 -1 9 0 406.66 28.30 9 -8 0 420.66 33.00 0 -9 0 2436.26 99.19 0 -9 0 2338.27 97.99 -9 9 0 2399.96 101.89 0 -9 0 2471.45 97.89 -9 9 0 2402.46 97.59 -9 9 0 2338.07 102.19 9 -9 0 2253.87 87.19 9 -9 0 2041.40 93.09 9 -9 0 2055.99 90.39 0 9 0 2145.49 85.59 9 -10 0 176.58 30.60 9 -10 0 180.98 29.40 9 -10 0 149.39 21.50 1 9 0 210.58 23.80 -9 10 0 265.87 32.60 -1 -9 0 205.88 25.00 -9 10 0 211.98 28.20 -9 10 0 269.57 31.30 2 8 0 876.31 44.70 8 -10 0 924.91 50.79 8 -10 0 949.60 46.80 8 -10 0 952.80 53.19 -8 10 0 1019.90 56.49 -8 10 0 976.80 53.19 -2 -8 0 1013.40 49.80 -8 10 0 1021.50 50.29 7 -10 0 144.59 25.60 7 -10 0 144.09 25.50 7 -10 0 139.99 23.00 -7 10 0 142.69 26.60 -7 10 0 129.59 21.90 6 -10 0 65.89 21.70 6 -10 0 60.09 21.00 6 -10 0 54.69 17.70 -6 10 0 26.50 16.80 -6 10 0 62.79 17.90 -6 10 0 65.09 22.60 5 -10 0 1419.06 62.99 5 -10 0 1420.46 65.89 -10 5 0 1419.96 67.19 -10 5 0 1240.18 65.29 5 -10 0 1436.36 65.99 -5 10 0 1409.76 62.89 -5 10 0 1401.26 68.29 -5 10 0 1464.45 66.59 -10 6 0 40.30 21.80 -10 6 0 61.19 23.50 4 -10 0 79.89 24.20 4 -10 0 88.59 20.10 4 -10 0 89.09 18.00 -4 10 0 64.59 24.40 -4 10 0 34.90 19.60 10 -6 0 8.30 19.90 -4 10 0 43.10 16.90 3 -10 0 174.68 22.90 3 -10 0 208.38 27.50 3 -10 0 199.98 28.80 -10 7 0 125.39 27.80 -10 7 0 99.09 28.70 -3 10 0 200.78 30.90 10 -7 0 97.89 23.80 10 -7 0 135.59 20.70 -3 10 0 133.89 20.90 -10 8 0 910.31 48.60 -10 8 0 979.20 55.39 2 -10 0 980.40 51.89 -10 8 0 1039.70 56.89 2 -10 0 980.60 51.39 2 -10 0 1009.40 50.19 -2 10 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5 0 22.80 24.00 6 -11 0 47.20 16.90 6 -11 0 25.10 20.70 6 -11 0 41.80 21.40 -11 5 0 50.29 23.50 -6 11 0 56.29 23.00 -6 11 0 67.79 26.70 5 -11 0 25.60 15.20 5 -11 0 32.10 20.20 -11 6 0 17.30 24.00 -11 6 0 47.80 23.20 5 -11 0 56.09 20.90 -5 11 0 34.40 22.60 11 -6 0 30.90 23.90 -5 11 0 31.50 21.00 -11 7 0 1244.58 69.59 -11 7 0 1477.95 72.59 4 -11 0 1373.76 67.59 4 -11 0 1471.55 65.49 4 -11 0 1455.65 67.39 -4 11 0 1250.77 65.99 -4 11 0 1319.97 62.99 -11 8 0 323.97 39.20 3 -11 0 268.97 27.60 -11 8 0 289.17 29.10 3 -11 0 282.07 32.50 -11 8 0 326.07 38.90 3 -11 0 360.96 33.80 -11 9 0 117.89 24.60 -11 9 0 131.49 30.70 -11 9 0 114.09 32.40 2 -11 0 109.69 25.30 2 -11 0 150.18 27.10 2 -11 0 88.59 24.00 11 -9 0 117.39 21.40 11 -9 0 90.79 25.30 -11 10 0 1094.19 64.89 1 -11 0 1138.69 58.99 -11 10 0 1182.08 64.09 1 -11 0 1176.58 62.49 1 -11 0 1123.79 58.59 11 -10 0 1155.38 54.69 11 -10 0 982.60 61.79 -11 11 0 210.18 37.30 0 -11 0 230.08 31.60 0 -11 0 175.98 28.70 0 -11 0 231.88 35.80 -11 11 0 202.98 33.70 11 -11 0 157.78 33.40 11 -11 0 158.98 27.00 11 -12 0 70.49 29.80 11 -12 0 80.39 25.00 -1 -11 0 121.89 26.00 -11 12 0 61.39 36.90 -11 12 0 137.79 32.60 10 -12 0 46.80 30.70 2 10 0 79.29 26.30 10 -12 0 56.89 20.90 10 -12 0 43.50 28.40 -10 12 0 110.69 32.70 -2 -10 0 85.99 24.00 -10 12 0 111.79 29.80 9 -12 0 1000.70 57.89 9 -12 0 1008.30 53.29 9 -12 0 1081.39 63.29 -9 12 0 959.60 58.99 -9 12 0 1032.30 59.69 8 -12 0 58.39 25.80 8 -12 0 100.79 30.10 8 -12 0 74.99 21.50 -8 12 0 99.39 28.20 -8 12 0 170.18 33.80 7 -12 0 91.89 26.20 7 -12 0 115.09 22.80 7 -12 0 54.59 25.60 -7 12 0 120.69 28.70 -7 12 0 124.19 32.80 6 -12 0 687.73 41.90 6 -12 0 600.24 44.00 -12 6 0 604.64 46.20 -12 6 0 620.14 47.20 6 -12 0 655.63 44.40 -6 12 0 594.84 44.60 -6 12 0 445.16 40.00 5 -12 0 115.29 24.00 5 -12 0 124.49 30.00 -12 7 0 112.89 32.60 5 -12 0 82.89 23.40 -5 12 0 117.19 27.10 12 -7 0 57.79 30.60 4 -12 0 133.49 27.40 -12 8 0 60.69 26.70 -12 8 0 55.29 29.90 4 -12 0 91.59 26.80 4 -12 0 126.69 25.00 -4 12 0 120.69 27.10 -12 9 0 1107.29 65.19 -12 9 0 1128.59 64.49 -12 9 0 958.00 52.89 3 -12 0 1087.09 60.29 3 -12 0 1053.99 59.39 3 -12 0 1111.39 55.99 -12 10 0 84.99 33.40 2 -12 0 109.99 25.90 -12 10 0 112.79 33.40 2 -12 0 86.89 26.40 2 -12 0 118.79 28.80 12 -10 0 30.80 22.60 12 -10 0 87.99 31.20 1 -12 0 108.59 26.20 -12 11 0 67.69 28.50 -12 11 0 62.39 35.30 1 -12 0 121.39 31.00 1 -12 0 112.79 24.80 12 -11 0 68.09 23.50 12 -11 0 62.59 37.50 -12 12 0 1072.99 70.69 0 -12 0 1222.28 64.69 0 -12 0 1120.89 64.89 0 -12 0 1254.17 68.39 -12 12 0 1258.97 71.39 12 -12 0 1049.20 71.09 12 -12 0 1123.09 60.29 12 -13 0 206.88 32.50 12 -13 0 133.29 40.20 -12 13 0 186.98 44.90 -1 -12 0 264.77 37.00 -12 13 0 276.57 45.60 11 -13 0 490.35 53.39 11 -13 0 472.25 40.00 -11 13 0 485.15 46.30 -11 13 0 447.76 53.29 -2 -11 0 495.35 40.30 10 -13 0 69.99 30.40 10 -13 0 -28.20 26.50 10 -13 0 23.30 20.60 -10 13 0 11.50 26.10 -10 13 0 1.10 32.40 9 -13 0 323.37 41.70 9 -13 0 332.07 42.50 9 -13 0 314.07 35.70 -9 13 0 360.96 47.20 -9 13 0 269.67 40.50 8 -13 0 983.70 60.09 8 -13 0 1086.29 64.09 8 -13 0 973.00 55.09 -8 13 0 1186.28 63.69 -8 13 0 1072.59 66.49 -13 6 0 25.20 27.60 7 -13 0 60.69 26.80 -13 6 0 34.70 29.60 7 -13 0 42.30 18.90 7 -13 0 37.00 24.80 -7 13 0 43.00 24.00 6 -13 0 59.09 27.50 6 -13 0 69.29 24.30 -13 7 0 32.40 31.10 -13 7 0 83.69 36.30 6 -13 0 96.99 29.70 -6 13 0 44.20 28.50 -13 8 0 1015.40 66.19 5 -13 0 1039.40 60.19 5 -13 0 1128.49 56.89 -13 8 0 919.71 63.39 5 -13 0 1063.09 60.29 -5 13 0 983.30 58.19 4 -13 0 295.47 33.10 4 -13 0 348.17 37.50 4 -13 0 303.47 40.50 -13 9 0 326.17 46.40 -13 9 0 302.77 47.20 13 -9 0 248.98 30.60 -4 13 0 229.08 37.40 3 -13 0 28.10 25.70 -13 10 0 46.20 33.40 3 -13 0 15.90 21.40 3 -13 0 32.10 24.60 -13 10 0 9.70 35.60 13 -10 0 32.60 24.00 13 -10 0 8.80 34.00 -13 11 0 473.15 56.89 -13 11 0 551.24 50.29 2 -13 0 387.86 43.10 2 -13 0 604.84 47.00 2 -13 0 480.05 43.10 -2 13 0 430.06 42.70 13 -11 0 406.46 52.99 13 -11 0 454.65 38.40 -13 12 0 239.88 44.40 1 -13 0 245.28 40.80 -13 12 0 306.87 49.99 1 -13 0 198.18 36.00 1 -13 0 195.48 36.00 13 -12 0 151.38 42.40 13 -12 0 203.18 34.00 0 -13 0 268.67 41.10 0 -13 0 176.98 34.10 -13 13 0 196.48 44.90 -13 13 0 185.48 44.50 13 -13 0 108.29 29.80 13 -13 0 98.39 40.20 13 -14 0 408.36 60.09 13 -14 0 443.16 46.10 -1 -13 0 517.85 47.90 -13 14 0 582.34 60.89 -13 14 0 619.84 56.79 12 -14 0 73.49 39.10 12 -14 0 69.89 31.70 -2 -12 0 65.59 31.20 -12 14 0 114.39 37.40 -12 14 0 10.60 39.60 11 -14 0 72.09 24.50 11 -14 0 5.50 29.90 -11 14 0 65.39 39.10 -3 -11 0 -4.00 25.30 -11 14 0 57.39 32.20 10 -14 0 380.96 49.70 10 -14 0 412.06 46.30 10 -14 0 523.25 38.80 -10 14 0 421.46 54.39 -10 14 0 512.75 47.00 9 -14 0 34.70 30.70 9 -14 0 7.80 29.30 9 -14 0 19.10 23.20 -9 14 0 84.69 34.00 8 -14 0 314.77 36.80 8 -14 0 229.78 37.10 8 -14 0 310.37 43.30 -14 6 0 227.38 39.90 -8 14 0 275.57 43.60 7 -14 0 1102.29 60.99 7 -14 0 1231.58 67.89 -14 7 0 1058.59 71.79 -14 7 0 1049.89 71.09 7 -14 0 1138.59 66.29 -7 14 0 1167.48 68.19 -14 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-4.16 4 18 1 10.18 -2.13 5 17 1 1.70 5.04 6 16 1 1.40 -2.26 7 15 1 1.59 7.48 8 14 1 -6.32 -5.50 9 13 1 4.35 1.08 10 12 1 -6.57 -5.24 11 11 1 8.39 -3.59 8 15 1 6.05 -4.06 9 14 1 1.44 9.79 -1 3 0 48.23 -26.17 0 2 0 32.30 43.00 -2 3 0 -7.35 54.44 -2 4 0 18.35 -33.92 -2 5 0 -4.38 7.27 -1 4 0 -33.35 -3.48 0 3 0 -18.05 2.29 -3 4 0 10.93 30.41 -3 5 0 0.84 -8.69 -3 6 0 -3.23 20.82 -3 7 0 -6.72 -9.35 -2 6 0 6.66 0.34 -1 5 0 12.03 -8.65 0 4 0 -11.44 23.24 -4 5 0 9.09 -4.11 -4 6 0 -7.23 -4.84 -4 7 0 4.42 -5.53 -4 8 0 -5.99 0.30 -4 9 0 5.24 -2.12 -3 8 0 3.66 3.63 -2 7 0 -3.40 0.44 -1 6 0 1.51 1.96 0 5 0 -3.43 -9.65 -5 6 0 -6.36 -1.23 -5 7 0 4.67 -2.15 -5 8 0 1.24 5.49 -5 9 0 -3.76 0.69 -5 10 0 -2.65 7.28 -5 11 0 -8.18 -7.19 -4 10 0 0.07 -2.01 -3 9 0 6.34 -2.77 -2 8 0 -3.14 5.45 -1 7 0 2.06 -4.87 0 6 0 4.99 8.34 -6 7 0 1.71 6.82 -6 8 0 -1.36 -3.89 -6 9 0 8.42 -2.57 -6 10 0 -6.69 3.73 -6 11 0 11.77 -6.39 -6 12 0 5.13 3.58 -6 13 0 1.06 8.12 -5 12 0 1.32 -4.47 -4 11 0 0.84 1.82 -3 10 0 -0.78 4.23 -2 9 0 -6.31 -5.96 -1 8 0 7.62 1.90 0 7 0 -11.03 2.29 -7 8 0 4.82 -0.26 -7 9 0 -4.59 4.68 -7 10 0 -7.45 -7.60 -7 11 0 8.07 1.89 -7 12 0 -5.20 5.77 -7 13 0 -10.48 -2.28 -7 14 0 -1.87 -5.46 -7 15 0 -2.31 -3.00 -6 14 0 0.35 1.95 -5 13 0 -0.05 2.05 -4 12 0 0.41 -0.86 -3 11 0 -0.04 2.72 -2 10 0 1.04 -1.90 -1 9 0 1.55 5.14 0 8 0 -1.68 -4.43 -8 9 0 -2.60 -5.68 -8 10 0 8.72 1.25 -8 11 0 -3.16 5.18 -8 12 0 -3.24 -4.28 -8 13 0 4.91 -4.14 -8 14 0 3.45 0.86 -8 15 0 3.18 -0.47 -8 16 0 4.06 2.77 -8 17 0 -2.04 0.39 -7 16 0 -1.71 -3.70 -6 15 0 1.43 -0.60 -5 14 0 -0.16 -2.04 -4 13 0 0.36 -0.34 -3 12 0 0.98 -1.46 -2 11 0 -0.78 -0.03 -1 10 0 -3.31 -1.77 0 9 0 3.23 -1.31 -9 10 0 -4.24 5.17 -9 11 0 3.60 -4.47 -9 12 0 -2.25 4.13 -9 13 0 -0.53 0.81 -9 14 0 -2.09 -1.98 -9 15 0 3.16 1.42 -9 16 0 2.52 4.15 -9 17 0 -3.38 4.43 -9 18 0 -1.83 3.20 -9 19 0 -2.12 1.71 -8 18 0 -0.40 -3.78 -7 17 0 1.26 -5.53 -6 16 0 4.79 5.84 -5 15 0 -3.50 0.58 -4 14 0 1.25 0.67 -3 13 0 -2.58 5.21 -2 12 0 -2.98 -2.77 -1 11 0 1.84 -3.18 0 10 0 0.76 4.16 -10 11 0 0.27 1.96 -10 12 0 1.08 -3.23 -10 13 0 2.77 1.41 -10 14 0 0.15 2.06 -10 15 0 -1.19 3.53 -10 16 0 -6.76 3.56 -10 17 0 -6.56 -13.28 -10 18 0 4.96 0.24 -10 19 0 -2.25 -0.44 -10 20 0 -3.37 -6.47 -10 21 0 4.77 1.30 -9 20 0 -5.11 2.25 -8 19 0 4.98 -2.63 -7 18 0 3.54 2.51 -6 17 0 -2.76 4.02 -5 16 0 -1.33 -2.58 -4 15 0 1.66 -0.58 -3 14 0 -0.56 -3.55 -2 13 0 4.62 -1.33 -1 12 0 6.86 4.07 0 11 0 -5.49 4.51 -11 12 0 -0.86 2.61 -11 13 0 -0.54 -4.13 -11 14 0 -1.66 -4.71 -11 15 0 2.97 0.96 -11 16 0 2.15 -4.05 -11 17 0 8.39 0.12 -11 18 0 -2.51 4.70 -11 19 0 6.68 -0.90 -11 20 0 2.85 5.08 -11 21 0 -2.63 3.50 -11 22 0 4.32 0.33 -11 23 0 -7.84 3.28 -10 22 0 -1.73 -4.92 -9 21 0 0.49 -7.25 -8 20 0 7.15 2.83 -7 19 0 -1.26 6.21 -6 18 0 -5.30 -1.54 -5 17 0 -1.43 -1.98 -4 16 0 -1.32 2.13 -3 15 0 1.57 -2.96 -2 14 0 -4.57 2.34 -1 13 0 -2.34 1.66 0 12 0 -2.56 -6.99 -12 13 0 1.65 1.71 -12 14 0 -0.47 -1.42 -12 15 0 -3.17 3.66 -12 16 0 -2.17 0.87 -12 17 0 0.16 -5.12 -12 18 0 -2.82 1.47 -12 19 0 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-7.36 -1 16 0 2.37 2.00 0 15 0 0.15 -4.39 -15 16 0 -2.41 -0.71 -15 17 0 3.94 -2.04 -15 18 0 -0.36 13.12 -15 19 0 -7.74 -4.49 -15 20 0 1.00 -2.08 -15 21 0 -1.73 5.12 -15 22 0 -2.33 -5.23 -15 23 0 -0.93 1.96 -7 23 0 10.18 0.76 -6 22 0 -3.44 10.74 -5 21 0 -2.83 -1.15 -4 20 0 1.84 -1.21 -3 19 0 0.95 8.87 -2 18 0 -1.62 -3.68 -1 17 0 0.93 4.55 0 16 0 1.25 -0.07 -16 17 0 -3.72 -4.77 -16 18 0 -0.10 0.11 -16 19 0 5.96 -6.13 -16 20 0 -2.39 4.47 -16 21 0 4.47 -1.47 -16 22 0 -2.84 3.44 -16 23 0 -0.05 -2.48 -5 22 0 -3.79 -1.75 -4 21 0 4.37 -0.73 -3 20 0 -6.67 -4.17 -2 19 0 9.47 -1.65 -1 18 0 -3.80 3.23 0 17 0 4.03 -0.43 -17 18 0 -2.75 4.37 -17 19 0 7.42 -0.81 -17 20 0 -4.40 4.19 -17 21 0 -1.37 2.77 -17 22 0 -1.13 -7.95 -4 22 0 3.14 6.94 -3 21 0 -2.69 1.36 -2 20 0 -7.63 -0.56 -1 19 0 1.54 -3.45 0 18 0 -2.13 -2.44 -18 19 0 -4.74 -0.07 -18 20 0 -6.09 -6.52 -18 21 0 5.06 -4.63 -18 22 0 3.94 2.92 -2 21 0 3.79 -0.46 -1 20 0 0.59 2.29 0 19 0 5.89 2.21 -19 20 0 1.67 2.71 -19 21 0 4.13 3.85 0 20 0 -4.30 1.11 -15 10 1 -1.06 4.00 7 10 1 -3.25 -0.83 -23 12 1 4.66 -2.73 -22 12 1 -2.39 -6.41 11 12 1 -1.74 7.50 -23 13 1 -0.75 1.74 -22 13 1 4.77 2.00 10 13 1 -0.36 -1.16 -23 14 1 0.59 0.90 -22 14 1 -1.12 0.96 -21 14 1 5.49 2.68 -23 15 1 -0.70 0.23 -22 15 1 3.53 -1.66 -21 15 1 -8.09 -4.44 -22 16 1 -1.93 0.54 -21 16 1 3.91 -0.16 -22 17 1 5.39 4.00 -20 17 1 1.71 0.06 -22 18 1 -3.55 1.65 -13 7 2 -2.12 0.01 -23 12 2 1.44 -2.00 11 12 2 -1.68 -1.43 -23 13 2 3.67 5.09 -22 13 2 2.95 -8.32 -23 14 2 -3.00 2.46 -22 14 2 1.58 2.25 -21 14 2 -0.55 -1.84 -22 15 2 2.46 -1.25 -21 15 2 0.14 -0.68 -22 16 2 1.05 3.71 -21 16 2 3.24 -5.14 -22 17 2 -6.21 0.67 -21 17 2 5.08 3.20 -21 18 2 4.60 5.39 8 8 3 5.77 2.65 -22 13 3 -2.59 0.96 -22 14 3 0.52 1.29 -21 14 3 2.34 -1.63 -22 15 3 -4.52 2.00 -21 15 3 2.89 3.56 -22 16 3 -1.65 -2.76 -21 16 3 0.17 -0.30 -21 17 3 -2.13 -1.70 -20 17 3 -3.81 2.16 -21 18 3 5.23 0.19 -20 18 3 3.54 -0.14 -20 19 3 -5.28 4.62 -22 12 4 6.75 0.93 -22 13 4 -4.32 4.06 -22 14 4 2.72 -5.77 -21 14 4 -5.57 -2.58 -22 15 4 0.48 6.03 -21 15 4 1.62 -2.80 -20 15 4 -1.91 3.37 -21 16 4 1.44 2.90 -20 16 4 5.28 -2.39 -21 17 4 -2.18 -3.63 -20 17 4 -2.43 2.33 -20 18 4 0.11 2.22 -21 13 5 -2.76 3.18 -21 14 5 -0.26 2.13 -20 14 5 4.10 0.42 -21 15 5 -3.83 -1.64 -20 15 5 -0.79 -1.35 -20 16 5 -3.14 1.29 -20 17 5 6.61 -4.56 -20 14 6 2.05 -2.21 -20 15 6 2.04 3.30 0 0 12 -0.57 -1.81 0 1 0 -151.21 264.95 -1 2 0 -0.30 -5.69 -20 21 0 0.15 2.28 -1 21 0 -0.06 2.22 0 1 1 134.16 -23.49 -23 16 1 0.40 0.63 7 16 1 -2.07 -1.49 -21 20 1 3.60 1.65 1 20 1 3.92 -0.69 -20 21 1 0.84 7.09 -1 21 1 1.21 -0.03 -16 23 1 -1.60 -0.65 -7 23 1 1.70 -4.17 -23 15 2 -1.77 2.83 8 15 2 -2.60 0.26 -22 18 2 -0.46 -2.99 4 18 2 3.99 2.39 -18 22 2 -2.10 0.83 -4 22 2 -0.82 2.63 -15 23 2 0.62 3.22 -8 23 2 5.20 -4.39 -23 12 3 -2.22 -0.37 11 12 3 -1.05 4.08 -23 13 3 2.85 -1.15 10 13 3 4.17 0.28 -22 17 3 1.25 0.15 5 17 3 -4.76 -0.59 -20 20 3 -2.20 -0.67 0 20 3 -0.66 8.43 -17 22 3 0.49 2.61 -5 22 3 1.45 0.33 -13 23 3 -1.91 1.43 -12 23 3 1.86 -6.77 -11 23 3 -5.91 4.22 -10 23 3 -0.11 1.09 -20 19 4 2.00 -1.27 1 19 4 -1.09 2.16 -19 20 4 0.61 0.63 -1 20 4 -2.63 -0.69 -15 22 4 2.52 -1.94 11 11 5 1.15 6.60 -22 12 5 -3.89 2.98 10 12 5 4.56 -5.85 -21 16 5 0.41 -2.55 5 16 5 0.91 -2.91 -20 18 5 -1.32 2.44 2 18 5 -2.13 -2.64 -19 19 5 0.03 -1.29 0 19 5 0.36 -4.81 -18 20 5 0.68 3.42 -2 20 5 1.81 -3.13 -16 21 5 -0.16 -0.56 -5 21 5 5.64 2.36 -12 22 5 2.08 2.87 -11 22 5 1.79 -3.02 -10 22 5 -0.72 -5.78 -21 12 6 -7.21 -1.42 9 12 6 7.74 10.43 -21 13 6 2.65 -2.54 8 13 6 3.31 -4.77 -20 16 6 -2.58 -0.92 4 16 6 1.25 3.00 -16 20 6 -0.16 1.06 -4 20 6 -4.40 -2.17 -13 21 6 -1.30 -3.14 -12 21 6 0.56 -2.19 -11 21 6 -4.07 4.30 -10 21 6 0.78 0.03 -9 21 6 1.30 0.17 -8 21 6 -1.26 0.47 -20 11 7 -3.61 -0.60 9 11 7 4.21 -1.81 -20 12 7 2.49 -2.83 8 12 7 -0.92 0.87 -19 15 7 3.23 0.12 4 15 7 -0.67 -1.46 -15 19 7 -0.98 5.64 -4 19 7 -1.84 0.55 -12 20 7 -4.53 0.92 -11 20 7 4.43 -1.88 -10 20 7 -4.04 2.70 -9 20 7 2.34 0.01 -8 20 7 -2.45 -1.61 -18 14 8 -5.00 2.72 4 14 8 3.31 4.18 -14 18 8 4.58 -0.87 -4 18 8 8.06 10.02 -17 12 9 -1.95 2.75 5 12 9 1.33 -5.24 -16 14 9 -1.17 0.12 2 14 9 -1.20 0.72 -15 15 9 0.81 5.55 0 15 9 4.51 5.40 -14 16 9 0.54 2.77 -2 16 9 9.09 2.80 -12 17 9 1.21 1.00 -11 17 9 -0.41 -0.28 -5 17 9 -0.49 -3.68 -15 11 10 4.09 1.98 4 11 10 0.87 -0.46 -14 13 10 0.15 -2.42 1 13 10 5.42 -3.73 -13 14 10 -1.01 0.46 -1 14 10 -3.40 0.22 -11 15 10 0.68 -1.72 -4 15 10 6.32 -0.40 -13 8 11 7.92 4.71 5 8 11 -8.41 -2.33 -13 9 11 -1.43 1.37 4 9 11 -0.35 9.44 -12 11 11 -5.26 4.15 1 11 11 -6.09 7.84 -11 12 11 0.87 3.26 -1 12 11 0.14 1.45 -9 13 11 -0.49 -0.34 -8 13 11 -4.22 -0.03 -5 13 11 3.47 3.20 -4 13 11 3.33 0.63 5 5 12 7.55 1.99 -10 6 12 -3.40 2.86 4 6 12 -4.71 -4.12 -9 8 12 -2.93 -2.16 1 8 12 0.77 6.41 -8 9 12 -0.88 2.13 -1 9 12 0.54 -1.14 -6 10 12 -8.01 0.60 -5 10 12 3.54 2.65 -4 10 12 -3.30 -0.66 -4 3 13 0.93 2.42 1 3 13 -2.88 2.88 -4 4 13 -3.09 -0.13 -3 4 13 3.03 1.88 -1 4 13 -0.31 -0.90 0 4 13 1.20 5.16 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 241018) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.667 0.333 -0.061 991 573 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 0 1.296 -1 2 0 2.245 0 1 1 2.391 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL HV2_70_0m_b P 31 R = 0.12 CELL 18.1411 18.1411 10.1359 90.00 90.00 120.00 SPGR P31 # Solvent Accessible Volume = 992 # Electrons Found in S.A.V. = 558 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.751 0.123 0.118 ! 4.93 eA-3 C102 0.843 0.637 0.534 ! 4.54 eA-3 C103 0.529 0.465 0.695 ! 4.38 eA-3 C104 0.878 0.371-0.010 ! 4.03 eA-3 C105 0.672 0.187 0.875 ! 3.84 eA-3 C106 0.939 0.517 0.186 ! 3.82 eA-3 C107 0.515 0.106 0.061 ! 3.78 eA-3 C108 0.921 0.372 0.197 ! 3.72 eA-3 C109 0.876 0.502 0.247 ! 3.69 eA-3 C110 0.764 0.548 0.151 ! 3.67 eA-3 C111 0.878 0.596 0.380 ! 3.67 eA-3 C112 0.814 0.527 0.460 ! 3.58 eA-3 C113 0.795 0.201 0.001 ! 3.55 eA-3 C114 0.794 0.159 0.094 ! 3.53 eA-3 C115 0.453 0.158 0.968 ! 3.46 eA-3 C116 0.421 0.229 0.751 ! 3.44 eA-3 C117 0.897 0.528 0.308 ! 3.40 eA-3 C118 0.686 0.561 0.237 ! 3.39 eA-3 C119 0.528 0.451 0.537 ! 3.39 eA-3 C120 0.675 0.327 0.246 ! 3.38 eA-3 C121 0.482 0.432 0.596 ! 3.38 eA-3 C122 0.441 0.424 0.422 ! 3.36 eA-3 C123 0.469 0.294 0.763 ! 3.36 eA-3 Q124 0.860 0.160 0.062 ! 3.35 eA-3 C125 0.685 0.113 0.941 ! 3.35 eA-3 C126 0.911 0.357 0.434 ! 3.31 eA-3 C127 0.523 0.188 0.211 ! 3.29 eA-3 Q128 0.974 0.511 0.431 ! 3.28 eA-3 C129 0.494 0.202 0.443 ! 3.26 eA-3 C130 0.690 0.297 0.723 ! 3.23 eA-3 C131 0.641 0.543 0.787 ! 3.21 eA-3 C132 0.855 0.219 0.025 ! 3.20 eA-3 C133 0.527 0.033 0.783 ! 3.18 eA-3 C134 0.519 0.423 0.626 ! 3.17 eA-3 C135 0.937 0.563 0.211 ! 3.15 eA-3 C136 0.498 0.138 0.065 ! 3.14 eA-3 C137 0.426 0.372 0.609 ! 3.14 eA-3 C138 0.657 0.231 0.962 ! 3.12 eA-3 C139 0.841 0.377 0.586 ! 3.11 eA-3 C140 0.795 0.329 0.678 ! 3.09 eA-3 C141 0.840 0.530 0.341 ! 3.07 eA-3 Q142 0.359 0.296 0.149 ! 3.05 eA-3 C143 0.782 0.375 0.428 ! 3.03 eA-3 C144 0.861 0.202 0.122 ! 3.03 eA-3 C145 0.887 0.360 0.313 ! 3.00 eA-3 C146 0.660 0.327 0.379 ! 2.99 eA-3 C147 0.920 0.521 0.134 ! 2.99 eA-3 C148 0.779 0.532 0.352 ! 2.98 eA-3 C149 0.578 0.058 0.035 ! 2.96 eA-3 C150 0.471 0.125 0.160 ! 2.92 eA-3 C151 0.828 0.484 0.444 ! 2.92 eA-3 C152 0.734 0.377 0.966 ! 2.92 eA-3 Q153 0.686 0.050 0.096 ! 2.91 eA-3 C154 0.545 0.420 0.720 ! 2.91 eA-3 C155 0.502 0.157 0.464 ! 2.90 eA-3 Q156 0.482 0.045 0.100 ! 2.90 eA-3 Q157 0.641 0.064 0.784 ! 2.89 eA-3 C158 0.484 0.370 0.748 ! 2.88 eA-3 Q159 0.797 0.424 0.654 ! 2.88 eA-3 C160 0.765 0.596 0.312 ! 2.86 eA-3 C161 0.547 0.956 0.754 ! 2.85 eA-3 C162 0.862 0.661 0.370 ! 2.85 eA-3 C163 0.657 0.376 0.411 ! 2.83 eA-3 C164 0.886 0.328 0.842 ! 2.82 eA-3 C165 0.467 0.157 0.625 ! 2.82 eA-3 C166 0.825 0.255 0.875 ! 2.82 eA-3 Q167 0.626 0.987 0.822 ! 2.81 eA-3 C168 0.830 0.587 0.468 ! 2.79 eA-3 C169 0.690 0.452 0.072 ! 2.79 eA-3 C170 0.832 0.265 0.055 ! 2.79 eA-3 C171 0.547 0.456 0.419 ! 2.77 eA-3 Q172 0.563 0.985 0.941 ! 2.73 eA-3 Q173 0.626 0.029 0.494 ! 2.72 eA-3 C174 0.655 0.472 0.310 ! 2.72 eA-3 C175 0.999 0.532 0.217 ! 2.71 eA-3 C176 0.593 0.421 0.645 ! 2.69 eA-3 Q177 0.286 0.062 0.651 ! 2.68 eA-3 C178 0.918 0.701 0.500 ! 2.67 eA-3 C179 0.674 0.518 0.396 ! 2.66 eA-3 C180 0.421 0.452 0.499 ! 2.65 eA-3 C181 0.661 0.438 0.160 ! 2.65 eA-3 Q182 0.534 0.357 0.340 ! 2.63 eA-3 C183 0.690 0.572 0.675 ! 2.62 eA-3 Q184 0.765 0.504 0.706 ! 2.60 eA-3 C185 0.392 0.328 0.658 ! 2.59 eA-3 C186 0.535 0.483 0.588 ! 2.57 eA-3 C187 0.777 0.332 0.084 ! 2.57 eA-3 Q188 0.749 0.419 0.869 ! 2.56 eA-3 Q189 0.986 0.626 0.354 ! 2.56 eA-3 Q190 0.924 0.689 0.321 ! 2.56 eA-3 Q191 0.716 0.490 0.852 ! 2.55 eA-3 C192 0.593 0.535 0.683 ! 2.55 eA-3 C193 0.717 0.283 0.808 ! 2.55 eA-3 Q194 0.689 0.030 0.193 ! 2.54 eA-3 C195 0.593 0.485 0.535 ! 2.53 eA-3 C196 0.404 0.136 0.594 ! 2.53 eA-3 C197 0.729 0.281 0.873 ! 2.53 eA-3 C198 0.678 0.607 0.224 ! 2.53 eA-3 Q199 0.732 0.188 0.692 ! 2.53 eA-3 ) ; _shelx_fab_checksum 70949 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au Au1 0.32778(7) 0.33315(7) 0.1535(3) 0.0521(3) Uani d . . . 1 . . N N3 0.2708(13) 0.1732(12) 0.3335(19) 0.040(5) Uani d U . . 1 . . N N10 0.2417(13) 0.2672(11) 0.4057(19) 0.038(5) Uani d U . . 1 . . N N19 0.3026(13) 0.3970(12) -0.0938(17) 0.036(5) Uani d U . . 1 . . N N26 0.4262(16) 0.4835(14) -0.0226(18) 0.048(6) Uani d . . . 1 . . C C2 0.2803(15) 0.2519(14) 0.303(2) 0.035(6) Uani d U . . 1 . . C C36 0.443(2) 0.329(2) 0.153(4) 0.067(9) Uani d U . . 1 . . H H36A 0.491232 0.387020 0.152388 0.100000 Uiso calc U . R 1 . . H H36B 0.444541 0.298843 0.073477 0.100000 Uiso calc U . R 1 . . H H36C 0.444938 0.298853 0.231363 0.100000 Uiso calc U . R 1 . . C C4 0.2239(9) 0.1390(8) 0.4412(11) 0.030(5) Uani d . . G 1 . . C C5 0.1977(10) 0.0628(8) 0.5077(14) 0.046(7) Uani d U . G 1 . . H H5A 0.211262 0.022284 0.473615 0.056000 Uiso calc U . R 1 . . C C6 0.1515(9) 0.0460(7) 0.6242(13) 0.033(4) Uani d U . G 1 . . H H6A 0.133546 -0.006101 0.669663 0.040000 Uiso calc U . R 1 . . C C7 0.1316(9) 0.1052(8) 0.6741(11) 0.033(4) Uani d U . G 1 . . H H7A 0.100047 0.093725 0.753739 0.040000 Uiso calc U . R 1 . . C C8 0.1579(9) 0.1814(7) 0.6076(12) 0.033(5) Uani d U . G 1 . . H H8A 0.144265 0.221936 0.641767 0.040000 Uiso calc U . R 1 . . C C9 0.2040(9) 0.1983(6) 0.4912(12) 0.031(5) Uani d . . G 1 . . C C11 0.2193(14) 0.3359(14) 0.3985(19) 0.033(5) Uani d . . . 1 . . H H11A 0.181262 0.329045 0.473251 0.040000 Uiso calc U . R 1 . . H H11B 0.271952 0.391631 0.408754 0.040000 Uiso calc U . R 1 . . C C17 0.2130(8) 0.3326(10) 0.1544(15) 0.041(6) Uani d . . G 1 . . C C16 0.1730(9) 0.3299(9) 0.0359(12) 0.034(5) Uani d U . G 1 . . C C15 0.0968(9) 0.3307(9) 0.0364(12) 0.034(5) Uani d U . G 1 . . H H15A 0.069543 0.328841 -0.044520 0.040000 Uiso calc U . R 1 . . C C14 0.0606(8) 0.3344(10) 0.1553(15) 0.051(7) Uani d U . G 1 . . H H14A 0.008546 0.334958 0.155639 0.062000 Uiso calc U . R 1 . . C C13 0.1006(10) 0.3371(10) 0.2737(12) 0.045(6) Uani d U . G 1 . . H H13A 0.075794 0.339603 0.354994 0.054000 Uiso calc U . R 1 . . C C12 0.1767(9) 0.3362(10) 0.2733(12) 0.041(6) Uani d U . G 1 . . C C18 0.2222(15) 0.3359(12) -0.091(2) 0.032(5) Uani d U . . 1 . . H H18A 0.196297 0.298030 -0.162996 0.038000 Uiso calc U . R 1 . . C C20 0.3375(8) 0.4654(7) -0.1836(11) 0.026(5) Uani d U . G 1 . . C C21 0.3069(6) 0.4849(7) -0.2962(11) 0.028(5) Uani d U . G 1 . . H H21A 0.251903 0.445702 -0.329028 0.033000 Uiso calc U . R 1 . . C C22 0.3569(8) 0.5618(8) -0.3609(11) 0.039(4) Uani d U . G 1 . . H H22A 0.335978 0.575122 -0.437910 0.047000 Uiso calc U . R 1 . . C C23 0.4374(8) 0.6192(7) -0.3130(13) 0.039(4) Uani d . . G 1 . . H H23A 0.471489 0.671700 -0.357172 0.047000 Uiso calc U . R 1 . . C C24 0.4679(6) 0.5996(8) -0.2003(13) 0.039(6) Uani d U . G 1 . . H H24A 0.522925 0.638859 -0.167552 0.047000 Uiso calc U . R 1 . . C C25 0.4180(8) 0.5228(8) -0.1357(11) 0.026(5) Uani d U . G 1 . . C C27 0.3633(13) 0.4189(15) -0.003(2) 0.028(5) Uani d U . . 1 . . C C29 0.248(2) 0.1017(18) 0.110(3) 0.068(4) Uani d . . . 1 . . H H29A 0.251126 0.152017 0.065710 0.081000 Uiso calc U . R 1 . . H H29B 0.269935 0.074952 0.048155 0.081000 Uiso calc U . R 1 . . C C28 0.301(2) 0.1289(19) 0.238(3) 0.068(4) Uani d . . . 1 . . H H28A 0.296751 0.077953 0.281542 0.081000 Uiso calc U . R 1 . . H H28B 0.361628 0.167835 0.216132 0.081000 Uiso calc U . R 1 . . C C30 0.1595(18) 0.0410(18) 0.145(3) 0.068(4) Uani d . . D 1 . . H H30A 0.140870 0.066635 0.213681 0.081000 Uiso calc U . R 1 . . H H30B 0.157153 -0.010425 0.182742 0.081000 Uiso calc U . R 1 . . C C31 0.0954(18) 0.0131(18) 0.026(3) 0.068(4) Uani d . . D 1 . . H H31A 0.037090 -0.021591 0.059016 0.102000 Uiso calc U . R 1 . . H H31B 0.107840 -0.020241 -0.036870 0.102000 Uiso calc U . R 1 . . H H31C 0.101128 0.063802 -0.018124 0.102000 Uiso calc U . R 1 . . C C32 0.500(2) 0.538(2) 0.071(3) 0.084(5) Uani d U . . 1 . . H H32A 0.553069 0.572922 0.019506 0.101000 Uiso calc U . R 1 . . H H32B 0.510099 0.501370 0.131815 0.101000 Uiso calc U . R 1 . . C C33 0.476(2) 0.603(2) 0.158(3) 0.084(5) Uani d . . . 1 . . H H33A 0.520753 0.630667 0.225804 0.101000 Uiso calc U . R 1 . . H H33B 0.482760 0.648311 0.096587 0.101000 Uiso calc U . R 1 . . C C34 0.395(2) 0.574(2) 0.226(3) 0.084(5) Uani d . . . 1 . . H H34A 0.383412 0.529423 0.292065 0.101000 Uiso calc U . R 1 . . H H34B 0.346531 0.552688 0.163223 0.101000 Uiso calc U . R 1 . . C C35 0.413(2) 0.661(2) 0.294(3) 0.084(5) Uani d . . . 1 . . H H35A 0.362426 0.650834 0.344547 0.127000 Uiso calc U . R 1 . . H H35B 0.461542 0.680695 0.353687 0.127000 Uiso calc U . R 1 . . H H35C 0.425033 0.703726 0.226147 0.127000 Uiso calc U . R 1 . . Cl Cl1 0.6669(3) 0.7431(4) 0.9871(5) 0.0408(15) Uani d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.0783(9) 0.0266(5) 0.0364(4) 0.0150(6) 0.0031(7) 0.0096(4) N3 0.054(10) 0.035(9) 0.038(10) 0.027(8) -0.006(8) 0.021(8) N10 0.062(11) 0.017(8) 0.033(9) 0.019(8) -0.014(8) -0.004(7) N19 0.056(10) 0.033(9) 0.016(8) 0.019(8) -0.006(7) -0.001(7) N26 0.094(18) 0.049(14) 0.020(11) 0.049(14) -0.006(11) 0.007(9) C2 0.045(11) 0.029(10) 0.041(11) 0.026(9) -0.004(9) -0.008(8) C36 0.080(18) 0.060(17) 0.085(18) 0.054(15) -0.006(15) 0.004(14) C4 0.045(14) 0.024(12) 0.036(13) 0.028(11) 0.002(11) -0.002(10) C5 0.058(12) 0.036(11) 0.050(12) 0.027(9) 0.007(9) 0.023(9) C6 0.043(7) 0.033(7) 0.036(7) 0.029(6) -0.003(6) 0.012(6) C7 0.043(7) 0.033(7) 0.036(7) 0.029(6) -0.003(6) 0.012(6) C8 0.044(10) 0.027(9) 0.024(9) 0.014(8) -0.004(8) 0.004(7) C9 0.036(13) 0.027(11) 0.021(11) 0.010(10) -0.012(9) -0.013(9) C11 0.038(13) 0.028(11) 0.011(10) -0.001(10) -0.001(9) -0.006(8) C17 0.044(15) 0.022(12) 0.046(15) 0.008(11) 0.001(12) 0.006(11) C16 0.050(11) 0.017(9) 0.020(9) 0.005(8) 0.008(8) -0.002(7) C15 0.036(10) 0.039(10) 0.017(9) 0.012(8) -0.001(8) -0.007(8) C14 0.069(12) 0.045(11) 0.035(10) 0.025(9) -0.002(10) 0.017(9) C13 0.048(11) 0.043(11) 0.039(11) 0.019(9) 0.000(9) -0.009(9) C12 0.056(11) 0.022(9) 0.034(10) 0.012(8) 0.000(9) 0.000(8) C18 0.054(11) 0.008(8) 0.027(9) 0.011(8) 0.002(8) 0.002(7) C20 0.029(9) 0.017(8) 0.016(8) 0.000(7) 0.004(7) 0.011(7) C21 0.030(9) 0.034(9) 0.007(8) 0.008(8) 0.001(7) -0.007(7) C22 0.034(8) 0.045(9) 0.028(8) 0.012(7) 0.009(6) 0.005(7) C23 0.034(8) 0.045(9) 0.028(8) 0.012(7) 0.009(6) 0.005(7) C24 0.024(9) 0.042(11) 0.034(10) 0.004(8) -0.013(8) 0.015(9) C25 0.030(9) 0.035(10) 0.014(9) 0.017(8) -0.004(7) 0.005(8) C27 0.015(8) 0.032(10) 0.022(9) 0.001(7) 0.005(7) 0.003(8) C29 0.099(13) 0.050(9) 0.059(10) 0.041(9) 0.006(9) -0.002(7) C28 0.099(13) 0.050(9) 0.059(10) 0.041(9) 0.006(9) -0.002(7) C30 0.099(13) 0.050(9) 0.059(10) 0.041(9) 0.006(9) -0.002(7) C31 0.099(13) 0.050(9) 0.059(10) 0.041(9) 0.006(9) -0.002(7) C32 0.069(9) 0.088(10) 0.050(8) 0.005(8) 0.020(7) -0.004(7) C33 0.069(9) 0.088(10) 0.050(8) 0.005(8) 0.020(7) -0.004(7) C34 0.069(9) 0.088(10) 0.050(8) 0.005(8) 0.020(7) -0.004(7) C35 0.069(9) 0.088(10) 0.050(8) 0.005(8) 0.020(7) -0.004(7) Cl1 0.014(2) 0.069(4) 0.023(3) 0.009(3) 0.004(2) 0.002(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 Au1 C17 . . 86.1(8) ? C2 Au1 C27 . . 172.7(8) ? C17 Au1 C27 . . 86.7(7) ? C2 Au1 C36 . . 92.6(11) ? C17 Au1 C36 . . 178.0(11) ? C27 Au1 C36 . . 94.6(11) ? C4 N3 C2 . . 112.7(19) ? C4 N3 C28 . . 126.0(18) ? C2 N3 C28 . . 121.(2) ? C2 N10 C9 . . 111.4(17) ? C2 N10 C11 . . 121.1(18) ? C9 N10 C11 . . 124.5(18) ? C18 N19 C27 . . 129.5(19) ? C18 N19 C20 . . 125.2(17) ? C27 N19 C20 . . 104.1(17) ? C27 N26 C25 . . 110.(2) ? C27 N26 C32 . . 130.(2) ? C25 N26 C32 . . 117.(2) ? N10 C2 N3 . . 103.(2) ? N10 C2 Au1 . . 120.6(15) ? N3 C2 Au1 . . 136.0(17) ? Au1 C36 H36A . . 109.500000 ? Au1 C36 H36B . . 109.500000 ? H36A C36 H36B . . 109.500000 ? Au1 C36 H36C . . 109.500000 ? H36A C36 H36C . . 109.500000 ? H36B C36 H36C . . 109.500000 ? N3 C4 C5 . . 133.1(12) ? N3 C4 C9 . . 106.8(12) ? C5 C4 C9 . . 120.000000 ? C6 C5 C4 . . 120.000000 ? C6 C5 H5A . . 120.000000 ? C4 C5 H5A . . 120.000000 ? C5 C6 C7 . . 120.000000 ? C5 C6 H6A . . 120.000000 ? C7 C6 H6A . . 120.000000 ? C8 C7 C6 . . 120.000000 ? C8 C7 H7A . . 120.000000 ? C6 C7 H7A . . 120.000000 ? C7 C8 C9 . . 120.000000 ? C7 C8 H8A . . 120.000000 ? C9 C8 H8A . . 120.000000 ? N10 C9 C8 . . 134.3(12) ? N10 C9 C4 . . 105.6(12) ? C8 C9 C4 . . 120.000000 ? C12 C11 N10 . . 113.8(16) ? C12 C11 H11A . . 108.800000 ? N10 C11 H11A . . 108.800000 ? C12 C11 H11B . . 108.800000 ? N10 C11 H11B . . 108.800000 ? H11A C11 H11B . . 107.700000 ? C16 C17 C12 . . 120.000000 ? C16 C17 Au1 . . 120.0(8) ? C12 C17 Au1 . . 120.0(8) ? C15 C16 C17 . . 120.000000 ? C15 C16 C18 . . 123.1(13) ? C17 C16 C18 . . 116.5(13) ? C16 C15 C14 . . 120.000000 ? C16 C15 H15A . . 120.000000 ? C14 C15 H15A . . 120.000000 ? C13 C14 C15 . . 120.000000 ? C13 C14 H14A . . 120.000000 ? C15 C14 H14A . . 120.000000 ? C12 C13 C14 . . 120.000000 ? C12 C13 H13A . . 120.000000 ? C14 C13 H13A . . 120.000000 ? C13 C12 C17 . . 120.000000 ? C13 C12 C11 . . 121.2(13) ? C17 C12 C11 . . 118.7(14) ? N19 C18 C16 . . 115.9(17) ? N19 C18 H18A . . 122.100000 ? C16 C18 H18A . . 122.100000 ? C21 C20 C25 . . 120.000000 ? C21 C20 N19 . . 134.0(11) ? C25 C20 N19 . . 106.0(11) ? C22 C21 C20 . . 120.000000 ? C22 C21 H21A . . 120.000000 ? C20 C21 H21A . . 120.000000 ? C21 C22 C23 . . 120.000000 ? C21 C22 H22A . . 120.000000 ? C23 C22 H22A . . 120.000000 ? C24 C23 C22 . . 120.000000 ? C24 C23 H23A . . 120.000000 ? C22 C23 H23A . . 120.000000 ? C25 C24 C23 . . 120.000000 ? C25 C24 H24A . . 120.000000 ? C23 C24 H24A . . 120.000000 ? C24 C25 C20 . . 120.000000 ? C24 C25 N26 . . 135.8(13) ? C20 C25 N26 . . 104.2(13) ? N26 C27 N19 . . 115.(2) ? N26 C27 Au1 . . 131.1(18) ? N19 C27 Au1 . . 113.7(15) ? C30 C29 C28 . . 108.(2) ? C30 C29 H29A . . 110.100000 ? C28 C29 H29A . . 110.100000 ? C30 C29 H29B . . 110.100000 ? C28 C29 H29B . . 110.100000 ? H29A C29 H29B . . 108.400000 ? N3 C28 C29 . . 112.(2) ? N3 C28 H28A . . 109.300000 ? C29 C28 H28A . . 109.300000 ? N3 C28 H28B . . 109.300000 ? C29 C28 H28B . . 109.300000 ? H28A C28 H28B . . 108.000000 ? C29 C30 C31 . . 114.(2) ? C29 C30 H30A . . 108.700000 ? C31 C30 H30A . . 108.700000 ? C29 C30 H30B . . 108.700000 ? C31 C30 H30B . . 108.700000 ? H30A C30 H30B . . 107.600000 ? C30 C31 H31A . . 109.500000 ? C30 C31 H31B . . 109.500000 ? H31A C31 H31B . . 109.500000 ? C30 C31 H31C . . 109.500000 ? H31A C31 H31C . . 109.500000 ? H31B C31 H31C . . 109.500000 ? N26 C32 C33 . . 109.(3) ? N26 C32 H32A . . 109.900000 ? C33 C32 H32A . . 109.900000 ? N26 C32 H32B . . 109.900000 ? C33 C32 H32B . . 109.900000 ? H32A C32 H32B . . 108.300000 ? C34 C33 C32 . . 124.(3) ? C34 C33 H33A . . 106.300000 ? C32 C33 H33A . . 106.300000 ? C34 C33 H33B . . 106.300000 ? C32 C33 H33B . . 106.300000 ? H33A C33 H33B . . 106.400000 ? C33 C34 C35 . . 100.(3) ? C33 C34 H34A . . 111.700000 ? C35 C34 H34A . . 111.700000 ? C33 C34 H34B . . 111.700000 ? C35 C34 H34B . . 111.700000 ? H34A C34 H34B . . 109.500000 ? C34 C35 H35A . . 109.500000 ? C34 C35 H35B . . 109.500000 ? H35A C35 H35B . . 109.500000 ? C34 C35 H35C . . 109.500000 ? H35A C35 H35C . . 109.500000 ? H35B C35 H35C . . 109.500000 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 C2 . 1.99(2) ? Au1 C17 . 2.078(11) ? Au1 C27 . 2.08(2) ? Au1 C36 . 2.12(3) ? N3 C4 . 1.33(2) ? N3 C2 . 1.38(3) ? N3 C28 . 1.52(3) ? N10 C2 . 1.36(3) ? N10 C9 . 1.39(2) ? N10 C11 . 1.49(3) ? N19 C18 . 1.32(3) ? N19 C27 . 1.34(3) ? N19 C20 . 1.41(2) ? N26 C27 . 1.17(3) ? N26 C25 . 1.396(19) ? N26 C32 . 1.54(4) ? C36 H36A . 0.980000 ? C36 H36B . 0.980000 ? C36 H36C . 0.980000 ? C4 C5 . 1.390000 ? C4 C9 . 1.390000 ? C5 C6 . 1.390000 ? C5 H5A . 0.950000 ? C6 C7 . 1.390000 ? C6 H6A . 0.950000 ? C7 C8 . 1.390000 ? C7 H7A . 0.950000 ? C8 C9 . 1.390000 ? C8 H8A . 0.950000 ? C11 C12 . 1.49(2) ? C11 H11A . 0.990000 ? C11 H11B . 0.990000 ? C17 C16 . 1.390000 ? C17 C12 . 1.390000 ? C16 C15 . 1.390000 ? C16 C18 . 1.54(2) ? C15 C14 . 1.390000 ? C15 H15A . 0.950000 ? C14 C13 . 1.390000 ? C14 H14A . 0.950000 ? C13 C12 . 1.390000 ? C13 H13A . 0.950000 ? C18 H18A . 0.950000 ? C20 C21 . 1.390000 ? C20 C25 . 1.390000 ? C21 C22 . 1.390000 ? C21 H21A . 0.950000 ? C22 C23 . 1.390000 ? C22 H22A . 0.950000 ? C23 C24 . 1.390000 ? C23 H23A . 0.950000 ? C24 C25 . 1.390000 ? C24 H24A . 0.950000 ? C29 C30 . 1.46(4) ? C29 C28 . 1.55(4) ? C29 H29A . 0.990000 ? C29 H29B . 0.990000 ? C28 H28A . 0.990000 ? C28 H28B . 0.990000 ? C30 C31 . 1.570(14) ? C30 H30A . 0.990000 ? C30 H30B . 0.990000 ? C31 H31A . 0.980000 ? C31 H31B . 0.980000 ? C31 H31C . 0.980000 ? C32 C33 . 1.69(5) ? C32 H32A . 0.990000 ? C32 H32B . 0.990000 ? C33 C34 . 1.46(4) ? C33 H33A . 0.990000 ? C33 H33B . 0.990000 ? C34 C35 . 1.59(4) ? C34 H34A . 0.990000 ? C34 H34B . 0.990000 ? C35 H35A . 0.980000 ? C35 H35B . 0.980000 ? C35 H35C . 0.980000 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C9 N10 C2 N3 . . . . -4.(2) ? C11 N10 C2 N3 . . . . -165.7(18) ? C9 N10 C2 Au1 . . . . 172.7(14) ? C11 N10 C2 Au1 . . . . 11.(3) ? C4 N3 C2 N10 . . . . 5.(2) ? C28 N3 C2 N10 . . . . 176.(2) ? C4 N3 C2 Au1 . . . . -171.7(18) ? C28 N3 C2 Au1 . . . . 0.(4) ? C2 N3 C4 C5 . . . . 179.8(14) ? C28 N3 C4 C5 . . . . 9.(3) ? C2 N3 C4 C9 . . . . -3.(2) ? C28 N3 C4 C9 . . . . -174.(2) ? N3 C4 C5 C6 . . . . 176.7(19) ? C9 C4 C5 C6 . . . . 0.000000 ? C4 C5 C6 C7 . . . . 0.000000 ? C5 C6 C7 C8 . . . . 0.000000 ? C6 C7 C8 C9 . . . . 0.000000 ? C2 N10 C9 C8 . . . . -180.0(15) ? C11 N10 C9 C8 . . . . -19.(3) ? C2 N10 C9 C4 . . . . 3.(2) ? C11 N10 C9 C4 . . . . 163.2(16) ? C7 C8 C9 N10 . . . . -177.0(18) ? C7 C8 C9 C4 . . . . 0.000000 ? N3 C4 C9 N10 . . . . 0.3(15) ? C5 C4 C9 N10 . . . . 177.8(13) ? N3 C4 C9 C8 . . . . -177.5(15) ? C5 C4 C9 C8 . . . . 0.000000 ? C2 N10 C11 C12 . . . . 47.(3) ? C9 N10 C11 C12 . . . . -112.(2) ? C12 C17 C16 C15 . . . . 0.000000 ? Au1 C17 C16 C15 . . . . -179.1(10) ? C12 C17 C16 C18 . . . . 173.4(14) ? Au1 C17 C16 C18 . . . . -5.6(13) ? C17 C16 C15 C14 . . . . 0.000000 ? C18 C16 C15 C14 . . . . -173.0(15) ? C16 C15 C14 C13 . . . . 0.000000 ? C15 C14 C13 C12 . . . . 0.000000 ? C14 C13 C12 C17 . . . . 0.000000 ? C14 C13 C12 C11 . . . . -177.7(15) ? C16 C17 C12 C13 . . . . 0.000000 ? Au1 C17 C12 C13 . . . . 179.1(10) ? C16 C17 C12 C11 . . . . 177.7(15) ? Au1 C17 C12 C11 . . . . -3.2(14) ? N10 C11 C12 C13 . . . . 128.5(16) ? N10 C11 C12 C17 . . . . -49.(2) ? C27 N19 C18 C16 . . . . 47.(3) ? C20 N19 C18 C16 . . . . -118.(2) ? C15 C16 C18 N19 . . . . 125.7(17) ? C17 C16 C18 N19 . . . . -48.(2) ? C18 N19 C20 C21 . . . . -9.(3) ? C27 N19 C20 C21 . . . . -176.7(14) ? C18 N19 C20 C25 . . . . 168.2(18) ? C27 N19 C20 C25 . . . . 0.0(18) ? C25 C20 C21 C22 . . . . 0.000000 ? N19 C20 C21 C22 . . . . 176.4(18) ? C20 C21 C22 C23 . . . . 0.000000 ? C21 C22 C23 C24 . . . . 0.000000 ? C22 C23 C24 C25 . . . . 0.000000 ? C23 C24 C25 C20 . . . . 0.000000 ? C23 C24 C25 N26 . . . . -178.(2) ? C21 C20 C25 C24 . . . . 0.000000 ? N19 C20 C25 C24 . . . . -177.3(14) ? C21 C20 C25 N26 . . . . 178.9(14) ? N19 C20 C25 N26 . . . . 1.5(14) ? C27 N26 C25 C24 . . . . 175.7(16) ? C32 N26 C25 C24 . . . . 11.(3) ? C27 N26 C25 C20 . . . . -3.(2) ? C32 N26 C25 C20 . . . . -167.2(19) ? C25 N26 C27 N19 . . . . 3.(3) ? C32 N26 C27 N19 . . . . 165.(3) ? C25 N26 C27 Au1 . . . . -174.6(16) ? C32 N26 C27 Au1 . . . . -13.(4) ? C18 N19 C27 N26 . . . . -169.(2) ? C20 N19 C27 N26 . . . . -2.(3) ? C18 N19 C27 Au1 . . . . 9.(3) ? C20 N19 C27 Au1 . . . . 176.1(13) ? C4 N3 C28 C29 . . . . 103.(3) ? C2 N3 C28 C29 . . . . -67.(3) ? C30 C29 C28 N3 . . . . -62.(3) ? C28 C29 C30 C31 . . . . 175.(2) ? C27 N26 C32 C33 . . . . -85.(4) ? C25 N26 C32 C33 . . . . 76.(3) ? N26 C32 C33 C34 . . . . 48.(4) ? C32 C33 C34 C35 . . . . 177.(3) ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.667 0.333 -0.061 991 573 ' '